#DFF:MSD
#Model Structure Data File     Time = 2009-05-27 09:00:59    Energy = -89.365487
PBC:      19.703771   19.703771   19.703771   90.000000   90.000000   90.000000
180
1     C0     6      c2           c_4    -0.129000  0.274911     -1.278003    -8.074719    1     UNK   1    
2     C1     6      c1           c_4    0.257700   0.206757     -0.117434    -7.108272    1     UNK   2    
3     O2     8      o5           o_2    -0.682500  0.689583     -0.519857    -5.826157    1     UNK   2    
4     H3     1      h3           h_1    0.043000   0.714261     -2.179982    -7.629900    1     UNK   1    
5     H4     1      h3           h_1    0.043000   -0.741107    -1.518677    -8.397775    1     UNK   1    
6     H5     1      h3           h_1    0.043000   0.867761     -0.997515    -8.947409    1     UNK   1    
7     H6     1      h3           h_1    0.043000   -0.828738    0.215034     -7.000037    1     UNK   2    
8     H7     1      h3           h_1    0.043000   0.828411     0.718775     -7.457713    1     UNK   2    
9     H8     1      h4           h_1p   0.338800   0.368902     -1.428438    -5.715487    1     UNK   2    
10    C0     6      c2           c_4    -0.129000  7.073876     4.638242     -7.038106    2     UNK   3    
11    C1     6      c1           c_4    0.257700   7.526954     6.076980     -6.936948    2     UNK   4    
12    O2     8      o5           o_2    -0.682500  6.402131     6.955498     -6.838696    2     UNK   4    
13    H3     1      h3           h_1    0.043000   5.982671     4.528610     -7.007797    2     UNK   3    
14    H4     1      h3           h_1    0.043000   7.430078     4.232905     -7.988612    2     UNK   3    
15    H5     1      h3           h_1    0.043000   7.504241     4.056376     -6.220563    2     UNK   3    
16    H6     1      h3           h_1    0.043000   8.094719     6.349053     -7.829667    2     UNK   4    
17    H7     1      h3           h_1    0.043000   8.148698     6.226004     -6.043762    2     UNK   4    
18    H8     1      h4           h_1p   0.338800   5.725985     6.562282     -7.412431    2     UNK   4    
19    C0     6      c2           c_4    -0.129000  0.368835     6.330262     -8.166722    3     UNK   5    
20    C1     6      c1           c_4    0.257700   0.449524     6.424457     -6.660803    3     UNK   6    
21    O2     8      o5           o_2    -0.682500  0.430784     5.121831     -6.073927    3     UNK   6    
22    H3     1      h3           h_1    0.043000   0.298995     5.296816     -8.528068    3     UNK   5    
23    H4     1      h3           h_1    0.043000   -0.523078    6.866915     -8.499358    3     UNK   5    
24    H5     1      h3           h_1    0.043000   1.251833     6.794045     -8.610519    3     UNK   5    
25    H6     1      h3           h_1    0.043000   -0.410443    6.977549     -6.278460    3     UNK   6    
26    H7     1      h3           h_1    0.043000   1.377608     6.925988     -6.351250    3     UNK   6    
27    H8     1      h4           h_1p   0.338800   -0.216989    4.619540     -6.594418    3     UNK   6    
28    C0     6      c2           c_4    -0.129000  -6.483514    -7.798671    -1.484583    4     UNK   7    
29    C1     6      c1           c_4    0.257700   -6.339425    -6.670997    -0.487246    4     UNK   8    
30    O2     8      o5           o_2    -0.682500  -5.699971    -7.135466    0.704968     4     UNK   8    
31    H3     1      h3           h_1    0.043000   -6.066017    -8.747459    -1.124188    4     UNK   7    
32    H4     1      h3           h_1    0.043000   -7.547188    -7.949501    -1.684828    4     UNK   7    
33    H5     1      h3           h_1    0.043000   -5.983436    -7.530946    -2.417729    4     UNK   7    
34    H6     1      h3           h_1    0.043000   -7.325564    -6.287531    -0.216571    4     UNK   8    
35    H7     1      h3           h_1    0.043000   -5.729335    -5.857495    -0.904073    4     UNK   8    
36    H8     1      h4           h_1p   0.338800   -6.070467    -8.017655    0.865394     4     UNK   8    
37    C0     6      c2           c_4    -0.129000  -5.289679    -7.835279    -7.645739    5     UNK   9    
38    C1     6      c1           c_4    0.257700   -6.222061    -6.717006    -7.241802    5     UNK   10   
39    O2     8      o5           o_2    -0.682500  -6.893461    -7.043747    -6.020548    5     UNK   10   
40    H3     1      h3           h_1    0.043000   -5.283755    -8.668633    -6.932340    5     UNK   9    
41    H4     1      h3           h_1    0.043000   -5.613619    -8.219550    -8.616415    5     UNK   9    
42    H5     1      h3           h_1    0.043000   -4.272257    -7.450875    -7.736857    5     UNK   9    
43    H6     1      h3           h_1    0.043000   -6.979846    -6.571881    -8.013810    5     UNK   10   
44    H7     1      h3           h_1    0.043000   -5.667608    -5.780167    -7.086092    5     UNK   10   
45    H8     1      h4           h_1p   0.338800   -7.057197    -7.998387    -6.075612    5     UNK   10   
46    C0     6      c2           c_4    -0.129000  -6.305247    -0.961973    4.945656     6     UNK   11   
47    C1     6      c1           c_4    0.257700   -5.592081    -0.518610    6.203073     6     UNK   12   
48    O2     8      o5           o_2    -0.682500  -6.498070    -0.490816    7.307883     6     UNK   12   
49    H3     1      h3           h_1    0.043000   -7.375939    -1.146836    5.100011     6     UNK   11   
50    H4     1      h3           h_1    0.043000   -6.206055    -0.172054    4.197566     6     UNK   11   
51    H5     1      h3           h_1    0.043000   -5.846557    -1.874560    4.559575     6     UNK   11   
52    H6     1      h3           h_1    0.043000   -5.202439    0.491418     6.059061     6     UNK   12   
53    H7     1      h3           h_1    0.043000   -4.771190    -1.204544    6.456654     6     UNK   12   
54    H8     1      h4           h_1p   0.338800   -7.378201    -0.380858    6.912185     6     UNK   12   
55    C0     6      c2           c_4    -0.129000  -6.012798    4.951176     5.352178     7     UNK   13   
56    C1     6      c1           c_4    0.257700   -5.647990    6.178679     6.156446     7     UNK   14   
57    O2     8      o5           o_2    -0.682500  -6.726351    6.576276     7.002972     7     UNK   14   
58    H3     1      h3           h_1    0.043000   -7.031230    4.593762     5.551580     7     UNK   13   
59    H4     1      h3           h_1    0.043000   -5.936542    5.194989     4.289214     7     UNK   13   
60    H5     1      h3           h_1    0.043000   -5.314795    4.143008     5.582186     7     UNK   13   
61    H6     1      h3           h_1    0.043000   -5.427353    7.012284     5.487730     7     UNK   14   
62    H7     1      h3           h_1    0.043000   -4.776968    5.972379     6.791817     7     UNK   14   
63    H8     1      h4           h_1p   0.338800   -7.516378    6.520148     6.440123     7     UNK   14   
64    C0     6      c2           c_4    -0.129000  0.281715     7.116619     -0.833704    8     UNK   15   
65    C1     6      c1           c_4    0.257700   0.110415     5.952441     0.115971     8     UNK   16   
66    O2     8      o5           o_2    -0.682500  0.795775     4.798177     -0.375310    8     UNK   16   
67    H3     1      h3           h_1    0.043000   0.860771     6.857941     -1.729376    8     UNK   15   
68    H4     1      h3           h_1    0.043000   -0.710278    7.443080     -1.156048    8     UNK   15   
69    H5     1      h3           h_1    0.043000   0.778934     7.943107     -0.321950    8     UNK   15   
70    H6     1      h3           h_1    0.043000   -0.951056    5.710199     0.205624     8     UNK   16   
71    H7     1      h3           h_1    0.043000   0.518848     6.191937     1.108069     8     UNK   16   
72    H8     1      h4           h_1p   0.338800   0.758838     4.875690     -1.343060    8     UNK   16   
73    C0     6      c2           c_4    -0.129000  6.479039     -1.305775    -7.936958    9     UNK   17   
74    C1     6      c1           c_4    0.257700   6.811615     -0.104515    -7.079675    9     UNK   18   
75    O2     8      o5           o_2    -0.682500  7.579445     -0.496734    -5.937647    9     UNK   18   
76    H3     1      h3           h_1    0.043000   6.867961     -2.246671    -7.527578    9     UNK   17   
77    H4     1      h3           h_1    0.043000   5.390910     -1.388885    -8.005604    9     UNK   17   
78    H5     1      h3           h_1    0.043000   6.889192     -1.168539    -8.939841    9     UNK   17   
79    H6     1      h3           h_1    0.043000   5.886832     0.356380     -6.725560    9     UNK   18   
80    H7     1      h3           h_1    0.043000   7.398834     0.630748     -7.647221    9     UNK   18   
81    H8     1      h4           h_1p   0.338800   7.246933     -1.379034    -5.705492    9     UNK   18   
82    C0     6      c2           c_4    -0.129000  6.500073     -1.839543    5.983540     10    UNK   19   
83    C1     6      c1           c_4    0.257700   7.034877     -0.468101    5.638016     10    UNK   20   
84    O2     8      o5           o_2    -0.682500  7.382645     0.251952     6.820174     10    UNK   20   
85    H3     1      h3           h_1    0.043000   6.480859     -2.032121    7.063445     10    UNK   19   
86    H4     1      h3           h_1    0.043000   5.479539     -1.918499    5.601650     10    UNK   19   
87    H5     1      h3           h_1    0.043000   7.119976     -2.602700    5.508158     10    UNK   19   
88    H6     1      h3           h_1    0.043000   6.275176     0.109810     5.108123     10    UNK   20   
89    H7     1      h3           h_1    0.043000   7.932832     -0.550546    5.010309     10    UNK   20   
90    H8     1      h4           h_1p   0.338800   6.620328     0.156103     7.411754     10    UNK   20   
91    C0     6      c2           c_4    -0.129000  -7.163213    -0.353921    -7.696926    11    UNK   21   
92    C1     6      c1           c_4    0.257700   -5.939250    -0.124135    -6.838553    11    UNK   22   
93    O2     8      o5           o_2    -0.682500  -5.400521    -1.367152    -6.394493    11    UNK   22   
94    H3     1      h3           h_1    0.043000   -7.435160    -1.413476    -7.789474    11    UNK   21   
95    H4     1      h3           h_1    0.043000   -8.007142    0.168045     -7.238114    11    UNK   21   
96    H5     1      h3           h_1    0.043000   -6.996236    0.050309     -8.697587    11    UNK   21   
97    H6     1      h3           h_1    0.043000   -6.223581    0.449012     -5.954513    11    UNK   22   
98    H7     1      h3           h_1    0.043000   -5.158178    0.409384     -7.397824    11    UNK   22   
99    H8     1      h4           h_1p   0.338800   -6.155795    -1.976305    -6.405512    11    UNK   22   
100   C0     6      c2           c_4    -0.129000  -6.600461    6.460138     -1.464743    12    UNK   23   
101   C1     6      c1           c_4    0.257700   -5.947739    6.371012     -0.103412    12    UNK   24   
102   O2     8      o5           o_2    -0.682500  -5.948015    5.020716     0.366831     12    UNK   24   
103   H3     1      h3           h_1    0.043000   -6.922506    5.484873     -1.850526    12    UNK   23   
104   H4     1      h3           h_1    0.043000   -7.482924    7.100300     -1.381103    12    UNK   23   
105   H5     1      h3           h_1    0.043000   -5.904520    6.903506     -2.180402    12    UNK   23   
106   H6     1      h3           h_1    0.043000   -6.507143    6.982669     0.608527     12    UNK   24   
107   H7     1      h3           h_1    0.043000   -4.904862    6.714705     -0.146602    12    UNK   24   
108   H8     1      h4           h_1p   0.338800   -6.732176    4.615241     -0.034607    12    UNK   24   
109   C0     6      c2           c_4    -0.129000  5.793764     -7.690418    5.952552     13    UNK   25   
110   C1     6      c1           c_4    0.257700   6.930714     -6.694656    5.930163     13    UNK   26   
111   O2     8      o5           o_2    -0.682500  8.074892     -7.229970    6.593785     13    UNK   26   
112   H3     1      h3           h_1    0.043000   6.044012     -8.618076    6.482951     13    UNK   25   
113   H4     1      h3           h_1    0.043000   4.943688     -7.227313    6.459337     13    UNK   25   
114   H5     1      h3           h_1    0.043000   5.504575     -7.942521    4.929892     13    UNK   25   
115   H6     1      h3           h_1    0.043000   6.635254     -5.782578    6.452051     13    UNK   26   
116   H7     1      h3           h_1    0.043000   7.219922     -6.452575    4.897511     13    UNK   26   
117   H8     1      h4           h_1p   0.338800   7.726912     -7.733436    7.347026     13    UNK   26   
118   C0     6      c2           c_4    -0.129000  -5.685927    -0.449754    -1.551759    14    UNK   27   
119   C1     6      c1           c_4    0.257700   -6.242240    -0.095955    -0.191572    14    UNK   28   
120   O2     8      o5           o_2    -0.682500  -6.534825    -1.273571    0.567005     14    UNK   28   
121   H3     1      h3           h_1    0.043000   -5.558859    -1.529711    -1.697005    14    UNK   27   
122   H4     1      h3           h_1    0.043000   -6.371250    -0.078829    -2.318474    14    UNK   27   
123   H5     1      h3           h_1    0.043000   -4.714977    0.032911     -1.683453    14    UNK   27   
124   H6     1      h3           h_1    0.043000   -7.166971    0.474862     -0.303543    14    UNK   28   
125   H7     1      h3           h_1    0.043000   -5.512856    0.496877     0.375388     14    UNK   28   
126   H8     1      h4           h_1p   0.338800   -6.957880    -1.879117    -0.063451    14    UNK   28   
127   C0     6      c2           c_4    -0.129000  7.262110     0.285587     -1.227683    15    UNK   29   
128   C1     6      c1           c_4    0.257700   6.588723     -0.377425    -0.047314    15    UNK   30   
129   O2     8      o5           o_2    -0.682500  7.072494     -1.710283    0.129524     15    UNK   30   
130   H3     1      h3           h_1    0.043000   7.975341     -0.372341    -1.739026    15    UNK   29   
131   H4     1      h3           h_1    0.043000   6.490965     0.575576     -1.946100    15    UNK   29   
132   H5     1      h3           h_1    0.043000   7.791663     1.180421     -0.894198    15    UNK   29   
133   H6     1      h3           h_1    0.043000   5.511859     -0.431494    -0.217756    15    UNK   30   
134   H7     1      h3           h_1    0.043000   6.789160     0.182386     0.877667     15    UNK   30   
135   H8     1      h4           h_1p   0.338800   7.111547     -2.076923    -0.768320    15    UNK   30   
136   C0     6      c2           c_4    -0.129000  1.569360     -7.788296    6.161269     16    UNK   31   
137   C1     6      c1           c_4    0.257700   0.354048     -7.065732    5.626757     16    UNK   32   
138   O2     8      o5           o_2    -0.682500  -0.561604    -6.780888    6.684165     16    UNK   32   
139   H3     1      h3           h_1    0.043000   1.512049     -7.981799    7.239900     16    UNK   31   
140   H4     1      h3           h_1    0.043000   1.651275     -8.749704    5.648262     16    UNK   31   
141   H5     1      h3           h_1    0.043000   2.466335     -7.199385    5.960973     16    UNK   31   
142   H6     1      h3           h_1    0.043000   -0.154825    -7.692703    4.892065     16    UNK   32   
143   H7     1      h3           h_1    0.043000   0.639569     -6.111235    5.162367     16    UNK   32   
144   H8     1      h4           h_1p   0.338800   -0.543046    -7.563550    7.257550     16    UNK   32   
145   C0     6      c2           c_4    -0.129000  -7.003521    -6.747431    5.314438     17    UNK   33   
146   C1     6      c1           c_4    0.257700   -5.815993    -6.766580    6.251205     17    UNK   34   
147   O2     8      o5           o_2    -0.682500  -5.708435    -8.041212    6.887437     17    UNK   34   
148   H3     1      h3           h_1    0.043000   -7.558121    -7.693943    5.302626     17    UNK   33   
149   H4     1      h3           h_1    0.043000   -7.689474    -5.964527    5.646873     17    UNK   33   
150   H5     1      h3           h_1    0.043000   -6.670112    -6.526100    4.298648     17    UNK   33   
151   H6     1      h3           h_1    0.043000   -5.962149    -6.012536    7.028282     17    UNK   34   
152   H7     1      h3           h_1    0.043000   -4.876325    -6.570657    5.714369     17    UNK   34   
153   H8     1      h4           h_1p   0.338800   -6.577524    -8.454928    6.766523     17    UNK   34   
154   C0     6      c2           c_4    -0.129000  6.487950     6.494355     5.130521     18    UNK   35   
155   C1     6      c1           c_4    0.257700   7.232628     6.376842     6.440993     18    UNK   36   
156   O2     8      o5           o_2    -0.682500  7.208746     5.025803     6.908492     18    UNK   36   
157   H3     1      h3           h_1    0.043000   6.044085     5.545723     4.803847     18    UNK   35   
158   H4     1      h3           h_1    0.043000   5.677637     7.214726     5.263759     18    UNK   35   
159   H5     1      h3           h_1    0.043000   7.160763     6.851507     4.348333     18    UNK   35   
160   H6     1      h3           h_1    0.043000   6.738224     6.998893     7.189520     18    UNK   36   
161   H7     1      h3           h_1    0.043000   8.282813     6.688178     6.334484     18    UNK   36   
162   H8     1      h4           h_1p   0.338800   6.449781     4.615586     6.466517     18    UNK   36   
163   C0     6      c2           c_4    -0.129000  6.744843     5.221761     -1.438821    19    UNK   37   
164   C1     6      c1           c_4    0.257700   6.616737     6.364049     -0.456659    19    UNK   38   
165   O2     8      o5           o_2    -0.682500  7.508717     6.185050     0.647146     19    UNK   38   
166   H3     1      h3           h_1    0.043000   7.467471     4.459778     -1.121133    19    UNK   37   
167   H4     1      h3           h_1    0.043000   5.767121     4.743234     -1.538473    19    UNK   37   
168   H5     1      h3           h_1    0.043000   7.051570     5.606617     -2.413599    19    UNK   37   
169   H6     1      h3           h_1    0.043000   5.598630     6.404544     -0.064674    19    UNK   38   
170   H7     1      h3           h_1    0.043000   6.864175     7.320815     -0.938151    19    UNK   38   
171   H8     1      h4           h_1p   0.338800   7.457172     5.240914     0.863338     19    UNK   38   
172   C0     6      c2           c_4    -0.129000  0.551797     -1.647568    5.396195     20    UNK   39   
173   C1     6      c1           c_4    0.257700   0.784882     -0.274257    5.984137     20    UNK   40   
174   O2     8      o5           o_2    -0.682500  -0.053037    -0.064322    7.116801     20    UNK   40   
175   H3     1      h3           h_1    0.043000   -0.218114    -2.220131    5.929084     20    UNK   39   
176   H4     1      h3           h_1    0.043000   0.230350     -1.527406    4.357948     20    UNK   39   
177   H5     1      h3           h_1    0.043000   1.481706     -2.219788    5.414999     20    UNK   39   
178   H6     1      h3           h_1    0.043000   0.545820     0.491302     5.244661     20    UNK   40   
179   H7     1      h3           h_1    0.043000   1.828441     -0.162332    6.308606     20    UNK   40   
180   H8     1      h4           h_1p   0.338800   -0.902336    -0.471593    6.882161     20    UNK   40   
160
1     2     1   
3     2     1   
1     4     1   
1     5     1   
1     6     1   
2     7     1   
2     8     1   
3     9     1   
10    11    1   
12    11    1   
10    13    1   
10    14    1   
10    15    1   
11    16    1   
11    17    1   
12    18    1   
19    20    1   
21    20    1   
19    22    1   
19    23    1   
19    24    1   
20    25    1   
20    26    1   
21    27    1   
28    29    1   
30    29    1   
28    31    1   
28    32    1   
28    33    1   
29    34    1   
29    35    1   
30    36    1   
37    38    1   
39    38    1   
37    40    1   
37    41    1   
37    42    1   
38    43    1   
38    44    1   
39    45    1   
46    47    1   
48    47    1   
46    49    1   
46    50    1   
46    51    1   
47    52    1   
47    53    1   
48    54    1   
55    56    1   
57    56    1   
55    58    1   
55    59    1   
55    60    1   
56    61    1   
56    62    1   
57    63    1   
64    65    1   
66    65    1   
64    67    1   
64    68    1   
64    69    1   
65    70    1   
65    71    1   
66    72    1   
73    74    1   
75    74    1   
73    76    1   
73    77    1   
73    78    1   
74    79    1   
74    80    1   
75    81    1   
82    83    1   
84    83    1   
82    85    1   
82    86    1   
82    87    1   
83    88    1   
83    89    1   
84    90    1   
91    92    1   
93    92    1   
91    94    1   
91    95    1   
91    96    1   
92    97    1   
92    98    1   
93    99    1   
100   101   1   
102   101   1   
100   103   1   
100   104   1   
100   105   1   
101   106   1   
101   107   1   
102   108   1   
109   110   1   
111   110   1   
109   112   1   
109   113   1   
109   114   1   
110   115   1   
110   116   1   
111   117   1   
118   119   1   
120   119   1   
118   121   1   
118   122   1   
118   123   1   
119   124   1   
119   125   1   
120   126   1   
127   128   1   
129   128   1   
127   130   1   
127   131   1   
127   132   1   
128   133   1   
128   134   1   
129   135   1   
136   137   1   
138   137   1   
136   139   1   
136   140   1   
136   141   1   
137   142   1   
137   143   1   
138   144   1   
145   146   1   
147   146   1   
145   148   1   
145   149   1   
145   150   1   
146   151   1   
146   152   1   
147   153   1   
154   155   1   
156   155   1   
154   157   1   
154   158   1   
154   159   1   
155   160   1   
155   161   1   
156   162   1   
163   164   1   
165   164   1   
163   166   1   
163   167   1   
163   168   1   
164   169   1   
164   170   1   
165   171   1   
172   173   1   
174   173   1   
172   175   1   
172   176   1   
172   177   1   
173   178   1   
173   179   1   
174   180   1   
